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#$Date: 2016-03-21 18:53:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178828 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/82/4108274.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4108274
loop_
_publ_author_name
'Hiroyasu Furukawa'
'Jaheon Kim'
'Nathan W. Ockwig'
'Michael O'Keeffe'
'Omar M. Yaghi'
_publ_contact_author_address
; 
Department of Chemistry and Biochemistry
University of Caligornia-Los Angeles 
Los Angeles, CA 90095 
USA 
;
_publ_contact_author_email       yaghi@chem.ucla.edu
_publ_contact_author_name        'Professor Omar M. Yaghi'
_publ_section_title
;
 Control of Vertex Geometry, Structure Dimensionality, Functionality, and
 Pore Metrics in the Reticular Synthesis of Crystalline Metal-Organic
 Frameworks and Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11650
_journal_page_last               11661
_journal_paper_doi               10.1021/ja803783c
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C55 H74 Cu2 N6 O17'
_chemical_formula_sum            'C55 H74 Cu2 N6 O17'
_chemical_formula_weight         1218.28
_chemical_name_common            MOF-118
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4260(16)
_cell_length_b                   17.8487(11)
_cell_length_c                   15.1401(10)
_cell_measurement_reflns_used    9336
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.27
_cell_volume                     6600.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33259
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
ratio of minimum to maximum apparent transmission:  0.703424 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       needle
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         16151
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1538P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2167
_reflns_number_gt                13053
_reflns_number_total             16151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803783c_si_012.cif
_cod_data_source_block           MOF-118
_cod_database_code               4108274
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.30143(4) 0.06811(4) 0.39035(6) 0.0280(2) Uani 1 1 d .
Cu2 Cu 0.36478(4) 0.18797(4) 0.39074(6) 0.0288(2) Uani 1 1 d .
O1 O 0.2434(3) 0.1442(4) 0.3823(5) 0.0465(15) Uani 1 1 d .
O2 O 0.2962(2) 0.2436(4) 0.4019(5) 0.0476(15) Uani 1 1 d .
O3 O -0.1289(2) 0.5135(4) 0.3960(5) 0.0466(15) Uani 1 1 d .
O4 O -0.0743(2) 0.6163(3) 0.3806(5) 0.0419(14) Uani 1 1 d .
O5 O 0.3096(3) 0.0723(5) 0.2600(3) 0.0454(15) Uani 1 1 d .
O6 O 0.3540(3) 0.1820(5) 0.2627(3) 0.0477(16) Uani 1 1 d .
O7 O 0.3023(4) 0.0818(5) -0.4808(4) 0.0455(19) Uani 1 1 d .
O8 O 0.3646(4) 0.1747(5) -0.4809(4) 0.047(2) Uani 1 1 d .
C1 C 0.1086(3) 0.3527(5) 0.3848(9) 0.058(3) Uani 1 1 d .
C2 C 0.1063(4) 0.2819(6) 0.3570(10) 0.079(4) Uani 1 1 d .
H2A H 0.0733 0.2635 0.3352 0.095 Uiso 1 1 calc R
C3 C 0.1505(4) 0.2356(6) 0.3596(10) 0.076(4) Uani 1 1 d .
H3A H 0.1470 0.1860 0.3417 0.091 Uiso 1 1 calc R
C4 C 0.1991(4) 0.2611(5) 0.3878(6) 0.0465(19) Uani 1 1 d .
C5 C 0.2044(4) 0.3343(6) 0.4160(8) 0.065(3) Uani 1 1 d .
H5A H 0.2387 0.3532 0.4304 0.078 Uiso 1 1 calc R
C6 C 0.1571(4) 0.3811(7) 0.4231(9) 0.070(4) Uani 1 1 d .
H6A H 0.1582 0.4274 0.4513 0.084 Uiso 1 1 calc R
C7 C 0.2495(3) 0.2115(5) 0.3910(6) 0.0355(16) Uani 1 1 d .
C8 C 0.0597(3) 0.4027(5) 0.3819(7) 0.049(2) Uani 1 1 d .
C9 C 0.0066(4) 0.3736(5) 0.3837(10) 0.066(3) Uani 1 1 d .
H9A H 0.0020 0.3219 0.3838 0.080 Uiso 1 1 calc R
C10 C -0.0392(3) 0.4185(5) 0.3854(10) 0.065(3) Uani 1 1 d .
H10A H -0.0736 0.3965 0.3895 0.078 Uiso 1 1 calc R
C11 C -0.0351(3) 0.4952(5) 0.3812(5) 0.0397(17) Uani 1 1 d .
C12 C 0.0182(3) 0.5273(5) 0.3808(9) 0.062(3) Uani 1 1 d .
H12A H 0.0220 0.5791 0.3811 0.074 Uiso 1 1 calc R
C13 C 0.0648(3) 0.4822(5) 0.3801(9) 0.059(3) Uani 1 1 d .
H13A H 0.0993 0.5041 0.3784 0.071 Uiso 1 1 calc R
C14 C -0.0834(3) 0.5459(5) 0.3875(5) 0.0378(17) Uani 1 1 d .
C15 C 0.3346(5) 0.1290(8) -0.0580(5) 0.056(2) Uani 1 1 d .
C16 C 0.3183(8) 0.0666(9) -0.0106(7) 0.101(6) Uani 1 1 d .
H16A H 0.3097 0.0226 -0.0406 0.121 Uiso 1 1 calc R
C17 C 0.3147(6) 0.0682(9) 0.0757(6) 0.081(4) Uani 1 1 d .
H17A H 0.3002 0.0271 0.1052 0.097 Uiso 1 1 calc R
C18 C 0.3318(4) 0.1294(6) 0.1237(4) 0.0470(18) Uani 1 1 d .
C19 C 0.3491(6) 0.1892(9) 0.0783(6) 0.077(3) Uani 1 1 d .
H19A H 0.3601 0.2321 0.1083 0.092 Uiso 1 1 calc R
C20 C 0.3506(6) 0.1875(10) -0.0109(6) 0.075(4) Uani 1 1 d .
H20A H 0.3636 0.2295 -0.0406 0.090 Uiso 1 1 calc R
C21 C 0.3321(4) 0.1292(6) 0.2231(4) 0.0411(17) Uani 1 1 d .
C22 C 0.3340(6) 0.1326(7) -0.1553(4) 0.057(2) Uani 1 1 d .
C23 C 0.2992(7) 0.0806(11) -0.2047(7) 0.092(6) Uani 1 1 d .
H23A H 0.2761 0.0486 -0.1738 0.110 Uiso 1 1 calc R
C24 C 0.2996(8) 0.0777(12) -0.2967(7) 0.094(6) Uani 1 1 d .
H24A H 0.2795 0.0415 -0.3269 0.113 Uiso 1 1 calc R
C25 C 0.3319(6) 0.1322(8) -0.3439(4) 0.0406(18) Uani 1 1 d .
C26 C 0.3718(5) 0.1741(7) -0.2985(5) 0.045(3) Uani 1 1 d .
H26A H 0.3990 0.1991 -0.3297 0.054 Uiso 1 1 calc R
C27 C 0.3705(5) 0.1781(8) -0.2003(6) 0.059(3) Uani 1 1 d .
H27A H 0.3936 0.2105 -0.1699 0.071 Uiso 1 1 calc R
C28 C 0.3364(5) 0.1273(8) -0.4421(4) 0.0375(17) Uani 1 1 d .
O1M O 0.4158(3) 0.2847(5) 0.3819(6) 0.070(2) Uani 1 1 d D
H1O H 0.413(6) 0.330(3) 0.362(8) 0.084 Uiso 1 1 d D
C1M C 0.4684(4) 0.2785(8) 0.4317(8) 0.084 Uiso 1 1 d D
H1M H 0.4608 0.2711 0.4933 0.084 Uiso 1 1 calc R
H2M H 0.4892 0.3236 0.4242 0.084 Uiso 1 1 calc R
H3M H 0.4890 0.2366 0.4097 0.084 Uiso 1 1 calc R
N1S N 0.2496(3) -0.0281(4) 0.3996(5) 0.0450(17) Uani 1 1 d D
C1S C 0.2554(5) -0.0898(6) 0.3545(10) 0.135(8) Uani 1 1 d DU
H1SA H 0.2856 -0.0912 0.3171 0.162 Uiso 1 1 calc R
C2S C 0.2237(7) -0.1525(6) 0.3543(12) 0.195(14) Uani 1 1 d DU
H2SA H 0.2305 -0.1948 0.3201 0.234 Uiso 1 1 calc R
C3S C 0.1806(8) -0.1451(10) 0.4110(8) 0.129(8) Uani 1 1 d DU
H3SA H 0.1569 -0.1858 0.4151 0.155 Uiso 1 1 calc R
C4S C 0.1686(6) -0.0846(9) 0.4621(10) 0.141(8) Uani 1 1 d DU
H4SA H 0.1383 -0.0811 0.4990 0.170 Uiso 1 1 calc R
C5S C 0.2072(7) -0.0297(8) 0.4518(10) 0.29(2) Uani 1 1 d DU
H5SA H 0.2025 0.0124 0.4871 0.347 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Cu1 O7 90.5(3) 3_545 1_556
O3 Cu1 O1 166.0(3) 3_545 .
O7 Cu1 O1 89.0(3) 1_556 .
O3 Cu1 O5 88.6(3) 3_545 .
O7 Cu1 O5 168.7(3) 1_556 .
O1 Cu1 O5 89.2(3) . .
O3 Cu1 N1S 96.4(3) 3_545 .
O7 Cu1 N1S 92.3(3) 1_556 .
O1 Cu1 N1S 97.6(3) . .
O5 Cu1 N1S 98.9(3) . .
O3 Cu1 Cu2 83.93(19) 3_545 .
O7 Cu1 Cu2 83.7(3) 1_556 .
O1 Cu1 Cu2 82.1(2) . .
O5 Cu1 Cu2 85.0(2) . .
N1S Cu1 Cu2 176.1(2) . .
O2 Cu2 O6 89.9(3) . .
O2 Cu2 O8 88.5(3) . 1_556
O6 Cu2 O8 167.3(3) . 1_556
O2 Cu2 O4 170.0(3) . 3_545
O6 Cu2 O4 89.3(3) . 3_545
O8 Cu2 O4 90.1(3) 1_556 3_545
O2 Cu2 O1M 95.5(3) . .
O6 Cu2 O1M 93.4(3) . .
O8 Cu2 O1M 99.3(3) 1_556 .
O4 Cu2 O1M 94.6(3) 3_545 .
O2 Cu2 Cu1 84.8(2) . .
O6 Cu2 Cu1 82.8(2) . .
O8 Cu2 Cu1 84.4(3) 1_556 .
O4 Cu2 Cu1 85.19(18) 3_545 .
O1M Cu2 Cu1 176.3(2) . .
C7 O1 Cu1 126.0(6) . .
C7 O2 Cu2 121.6(6) . .
C14 O3 Cu1 122.2(6) . 3_455
C14 O4 Cu2 120.0(5) . 3_455
C21 O5 Cu1 120.4(6) . .
C21 O6 Cu2 125.3(6) . .
C28 O7 Cu1 122.0(6) . 1_554
C28 O8 Cu2 123.7(7) . 1_554
C2 C1 C6 120.4(8) . .
C2 C1 C8 121.5(7) . .
C6 C1 C8 118.0(7) . .
C1 C2 C3 122.1(10) . .
C1 C2 H2A 118.9 . .
C3 C2 H2A 118.9 . .
C4 C3 C2 120.4(10) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C3 C4 C5 120.2(8) . .
C3 C4 C7 122.0(8) . .
C5 C4 C7 117.8(8) . .
C4 C5 C6 120.1(9) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C1 C6 C5 115.9(9) . .
C1 C6 H6A 122.1 . .
C5 C6 H6A 122.1 . .
O1 C7 O2 124.0(8) . .
O1 C7 C4 118.3(8) . .
O2 C7 C4 117.7(8) . .
C9 C8 C13 116.9(7) . .
C9 C8 C1 121.4(6) . .
C13 C8 C1 121.7(7) . .
C10 C9 C8 122.5(8) . .
C10 C9 H9A 118.7 . .
C8 C9 H9A 118.7 . .
C11 C10 C9 121.3(8) . .
C11 C10 H10A 119.3 . .
C9 C10 H10A 119.3 . .
C10 C11 C12 117.9(7) . .
C10 C11 C14 122.9(8) . .
C12 C11 C14 118.8(7) . .
C13 C12 C11 121.0(8) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C12 C13 C8 120.2(8) . .
C12 C13 H13A 119.9 . .
C8 C13 H13A 119.9 . .
O3 C14 O4 127.8(7) . .
O3 C14 C11 115.3(8) . .
O4 C14 C11 116.9(7) . .
C20 C15 C16 116.1(7) . .
C20 C15 C22 120.5(11) . .
C16 C15 C22 123.4(11) . .
C17 C16 C15 121.2(13) . .
C17 C16 H16A 119.4 . .
C15 C16 H16A 119.4 . .
C16 C17 C18 121.7(13) . .
C16 C17 H17A 119.2 . .
C18 C17 H17A 119.2 . .
C19 C18 C17 117.2(7) . .
C19 C18 C21 120.9(10) . .
C17 C18 C21 121.9(10) . .
C18 C19 C20 120.3(13) . .
C18 C19 H19A 119.9 . .
C20 C19 H19A 119.9 . .
C15 C20 C19 123.3(13) . .
C15 C20 H20A 118.4 . .
C19 C20 H20A 118.4 . .
O6 C21 O5 125.2(6) . .
O6 C21 C18 119.0(9) . .
O5 C21 C18 115.8(9) . .
C27 C22 C23 119.6(7) . .
C27 C22 C15 120.8(11) . .
C23 C22 C15 119.2(10) . .
C24 C23 C22 122.0(12) . .
C24 C23 H23A 119.0 . .
C22 C23 H23A 119.0 . .
C23 C24 C25 118.3(13) . .
C23 C24 H24A 120.9 . .
C25 C24 H24A 120.9 . .
C26 C25 C24 119.7(7) . .
C26 C25 C28 117.8(14) . .
C24 C25 C28 119.6(15) . .
C25 C26 C27 119.9(9) . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C22 C27 C26 118.5(11) . .
C22 C27 H27A 120.7 . .
C26 C27 H27A 120.7 . .
O8 C28 O7 124.6(6) . .
O8 C28 C25 118.2(15) . .
O7 C28 C25 115.9(13) . .
C1M O1M Cu2 114.3(7) . .
C1M O1M H1O 108(9) . .
Cu2 O1M H1O 138(9) . .
O1M C1M H1M 109.5 . .
O1M C1M H2M 109.5 . .
H1M C1M H2M 109.5 . .
O1M C1M H3M 109.5 . .
H1M C1M H3M 109.5 . .
H2M C1M H3M 109.5 . .
C5S N1S C1S 112.7(12) . .
C5S N1S Cu1 121.9(7) . .
C1S N1S Cu1 125.4(8) . .
N1S C1S C2S 129.3(12) . .
N1S C1S H1SA 115.3 . .
C2S C1S H1SA 115.4 . .
C1S C2S C3S 111.1(15) . .
C1S C2S H2SA 124.5 . .
C3S C2S H2SA 124.5 . .
C4S C3S C2S 126.9(18) . .
C4S C3S H3SA 116.6 . .
C2S C3S H3SA 116.6 . .
C3S C4S C5S 110.8(15) . .
C3S C4S H4SA 124.6 . .
C5S C4S H4SA 124.6 . .
N1S C5S C4S 129.2(13) . .
N1S C5S H5SA 115.4 . .
C4S C5S H5SA 115.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.963(5) 3_545
Cu1 O7 1.966(6) 1_556
Cu1 O1 1.967(6) .
Cu1 O5 1.984(5) .
Cu1 N1S 2.138(8) .
Cu1 Cu2 2.6404(10) .
Cu2 O2 1.954(6) .
Cu2 O6 1.959(5) .
Cu2 O8 1.958(6) 1_556
Cu2 O4 1.969(5) 3_545
Cu2 O1M 2.132(8) .
O1 C7 1.217(11) .
O2 C7 1.287(10) .
O3 C14 1.259(10) .
O3 Cu1 1.963(5) 3_455
O4 C14 1.280(11) .
O4 Cu2 1.969(5) 3_455
O5 C21 1.284(13) .
O6 C21 1.239(13) .
O7 C28 1.303(15) .
O7 Cu1 1.966(6) 1_554
O8 C28 1.239(14) .
O8 Cu2 1.958(6) 1_554
C1 C2 1.334(14) .
C1 C6 1.413(14) .
C1 C8 1.493(7) .
C2 C3 1.360(14) .
C2 H2A 0.9300 .
C3 C4 1.341(13) .
C3 H3A 0.9300 .
C4 C5 1.381(13) .
C4 C7 1.517(10) .
C5 C6 1.428(13) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C8 C9 1.398(13) .
C8 C13 1.425(13) .
C9 C10 1.376(12) .
C9 H9A 0.9300 .
C10 C11 1.374(12) .
C10 H10A 0.9300 .
C11 C12 1.422(11) .
C11 C14 1.490(9) .
C12 C13 1.394(11) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C20 1.324(18) .
C15 C16 1.384(18) .
C15 C22 1.473(7) .
C16 C17 1.310(15) .
C16 H16A 0.9300 .
C17 C18 1.376(16) .
C17 H17A 0.9300 .
C18 C19 1.339(17) .
C18 C21 1.504(8) .
C19 C20 1.352(13) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C22 C27 1.385(15) .
C22 C23 1.465(17) .
C23 C24 1.393(14) .
C23 H23A 0.9300 .
C24 C25 1.44(2) .
C24 H24A 0.9300 .
C25 C26 1.406(17) .
C25 C28 1.493(8) .
C26 C27 1.489(12) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
O1M C1M 1.494(8) .
O1M H1O 0.858(10) .
C1M H1M 0.9600 .
C1M H2M 0.9600 .
C1M H3M 0.9600 .
N1S C5S 1.304(15) .
N1S C1S 1.304(13) .
C1S C2S 1.360(10) .
C1S H1SA 0.9300 .
C2S C3S 1.366(11) .
C2S H2SA 0.9300 .
C3S C4S 1.360(10) .
C3S H3SA 0.9300 .
C4S C5S 1.368(10) .
C4S H4SA 0.9300 .
C5S H5SA 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Cu1 Cu2 O2 -172.5(3) 3_545 .
O7 Cu1 Cu2 O2 -81.3(3) 1_556 .
O1 Cu1 Cu2 O2 8.6(3) . .
O5 Cu1 Cu2 O2 98.4(3) . .
N1S Cu1 Cu2 O2 -78(3) . .
O3 Cu1 Cu2 O6 96.9(3) 3_545 .
O7 Cu1 Cu2 O6 -171.9(3) 1_556 .
O1 Cu1 Cu2 O6 -82.0(3) . .
O5 Cu1 Cu2 O6 7.8(2) . .
N1S Cu1 Cu2 O6 -168(3) . .
O3 Cu1 Cu2 O8 -83.5(3) 3_545 1_556
O7 Cu1 Cu2 O8 7.7(2) 1_556 1_556
O1 Cu1 Cu2 O8 97.5(3) . 1_556
O5 Cu1 Cu2 O8 -172.6(3) . 1_556
N1S Cu1 Cu2 O8 11(3) . 1_556
O3 Cu1 Cu2 O4 7.0(3) 3_545 3_545
O7 Cu1 Cu2 O4 98.2(3) 1_556 3_545
O1 Cu1 Cu2 O4 -171.9(3) . 3_545
O5 Cu1 Cu2 O4 -82.1(3) . 3_545
N1S Cu1 Cu2 O4 102(3) . 3_545
O3 Cu1 Cu2 O1M 94(4) 3_545 .
O7 Cu1 Cu2 O1M -175(4) 1_556 .
O1 Cu1 Cu2 O1M -85(4) . .
O5 Cu1 Cu2 O1M 4(4) . .
N1S Cu1 Cu2 O1M -172(6) . .
O3 Cu1 O1 C7 -14.1(19) 3_545 .
O7 Cu1 O1 C7 74.2(9) 1_556 .
O5 Cu1 O1 C7 -94.7(9) . .
N1S Cu1 O1 C7 166.4(9) . .
Cu2 Cu1 O1 C7 -9.7(8) . .
O6 Cu2 O2 C7 71.6(7) . .
O8 Cu2 O2 C7 -95.7(7) 1_556 .
O4 Cu2 O2 C7 -14(2) 3_545 .
O1M Cu2 O2 C7 165.1(7) . .
Cu1 Cu2 O2 C7 -11.2(7) . .
O3 Cu1 O5 C21 -93.6(7) 3_545 .
O7 Cu1 O5 C21 -8(2) 1_556 .
O1 Cu1 O5 C21 72.6(7) . .
N1S Cu1 O5 C21 170.1(7) . .
Cu2 Cu1 O5 C21 -9.6(7) . .
O2 Cu2 O6 C21 -94.0(8) . .
O8 Cu2 O6 C21 -11(2) 1_556 .
O4 Cu2 O6 C21 76.0(8) 3_545 .
O1M Cu2 O6 C21 170.5(8) . .
Cu1 Cu2 O6 C21 -9.2(8) . .
C6 C1 C2 C3 -4(2) . .
C8 C1 C2 C3 -179.8(12) . .
C1 C2 C3 C4 -2(2) . .
C2 C3 C4 C5 1(2) . .
C2 C3 C4 C7 -179.5(12) . .
C3 C4 C5 C6 5.9(19) . .
C7 C4 C5 C6 -173.5(11) . .
C2 C1 C6 C5 10(2) . .
C8 C1 C6 C5 -173.6(11) . .
C4 C5 C6 C1 -11.3(19) . .
Cu1 O1 C7 O2 4.2(15) . .
Cu1 O1 C7 C4 -176.4(6) . .
Cu2 O2 C7 O1 7.9(14) . .
Cu2 O2 C7 C4 -171.4(6) . .
C3 C4 C7 O1 -12.9(15) . .
C5 C4 C7 O1 166.5(10) . .
C3 C4 C7 O2 166.5(11) . .
C5 C4 C7 O2 -14.1(14) . .
C2 C1 C8 C9 25(2) . .
C6 C1 C8 C9 -150.9(14) . .
C2 C1 C8 C13 -157.0(13) . .
C6 C1 C8 C13 27(2) . .
C13 C8 C9 C10 -1(2) . .
C1 C8 C9 C10 176.8(14) . .
C8 C9 C10 C11 3(2) . .
C9 C10 C11 C12 -4(2) . .
C9 C10 C11 C14 -176.7(12) . .
C10 C11 C12 C13 3.4(19) . .
C14 C11 C12 C13 176.3(11) . .
C11 C12 C13 C8 -2(2) . .
C9 C8 C13 C12 0(2) . .
C1 C8 C13 C12 -177.5(12) . .
Cu1 O3 C14 O4 5.4(14) 3_455 .
Cu1 O3 C14 C11 -172.0(6) 3_455 .
Cu2 O4 C14 O3 4.1(14) 3_455 .
Cu2 O4 C14 C11 -178.6(5) 3_455 .
C10 C11 C14 O3 -0.8(14) . .
C12 C11 C14 O3 -173.4(9) . .
C10 C11 C14 O4 -178.4(10) . .
C12 C11 C14 O4 8.9(13) . .
C20 C15 C16 C17 5(3) . .
C22 C15 C16 C17 -173.6(16) . .
C15 C16 C17 C18 -6(3) . .
C16 C17 C18 C19 4(2) . .
C16 C17 C18 C21 -174.9(14) . .
C17 C18 C19 C20 -2(2) . .
C21 C18 C19 C20 177.4(11) . .
C16 C15 C20 C19 -3(3) . .
C22 C15 C20 C19 176.0(14) . .
C18 C19 C20 C15 1(2) . .
Cu2 O6 C21 O5 4.8(16) . .
Cu2 O6 C21 C18 -174.0(6) . .
Cu1 O5 C21 O6 6.1(15) . .
Cu1 O5 C21 C18 -175.0(6) . .
C19 C18 C21 O6 -7.8(15) . .
C17 C18 C21 O6 171.2(12) . .
C19 C18 C21 O5 173.3(11) . .
C17 C18 C21 O5 -7.7(15) . .
C20 C15 C22 C27 29(2) . .
C16 C15 C22 C27 -151.7(16) . .
C20 C15 C22 C23 -158.4(16) . .
C16 C15 C22 C23 21(2) . .
C27 C22 C23 C24 -3(3) . .
C15 C22 C23 C24 -175.5(17) . .
C22 C23 C24 C25 -5(3) . .
C23 C24 C25 C26 15(3) . .
C23 C24 C25 C28 175.7(16) . .
C24 C25 C26 C27 -17(2) . .
C28 C25 C26 C27 -177.5(13) . .
C23 C22 C27 C26 2(2) . .
C15 C22 C27 C26 174.1(12) . .
C25 C26 C27 C22 8.2(19) . .
Cu2 O8 C28 O7 -2(2) 1_554 .
Cu2 O8 C28 C25 -168.7(10) 1_554 .
Cu1 O7 C28 O8 12.7(19) 1_554 .
Cu1 O7 C28 C25 179.5(10) 1_554 .
C26 C25 C28 O8 -19(2) . .
C24 C25 C28 O8 -179.8(11) . .
C26 C25 C28 O7 173.1(8) . .
C24 C25 C28 O7 12(3) . .
O2 Cu2 O1M C1M 139.7(8) . .
O6 Cu2 O1M C1M -130.0(8) . .
O8 Cu2 O1M C1M 50.4(8) 1_556 .
O4 Cu2 O1M C1M -40.4(8) 3_545 .
Cu1 Cu2 O1M C1M -127(3) . .
O3 Cu1 N1S C5S 134.6(7) 3_545 .
O7 Cu1 N1S C5S 43.8(8) 1_556 .
O1 Cu1 N1S C5S -45.5(8) . .
O5 Cu1 N1S C5S -135.8(7) . .
Cu2 Cu1 N1S C5S 40(3) . .
O3 Cu1 N1S C1S -46.7(7) 3_545 .
O7 Cu1 N1S C1S -137.5(7) 1_556 .
O1 Cu1 N1S C1S 133.2(7) . .
O5 Cu1 N1S C1S 42.9(7) . .
Cu2 Cu1 N1S C1S -141(3) . .
C5S N1S C1S C2S 0.9(3) . .
Cu1 N1S C1S C2S -177.9(6) . .
N1S C1S C2S C3S 0.1(3) . .
C1S C2S C3S C4S 0.3(8) . .
C2S C3S C4S C5S -1.6(10) . .
C1S N1S C5S C4S -2.7(9) . .
Cu1 N1S C5S C4S 176.2(8) . .
C3S C4S C5S N1S 3.0(11) . .
